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Deinzer, Gernot ; Strauch, Dieter

Two-phonon infrared absorption spectra of germanium and silicon calculated from first principles

Deinzer, Gernot and Strauch, Dieter (2004) Two-phonon infrared absorption spectra of germanium and silicon calculated from first principles. Physical Review B 69, 045205.

Date of publication of this fulltext: 05 Aug 2009 13:35
Article
DOI to cite this document: 10.5283/epub.1971


Abstract

The two-phonon infrared absorption spectrum of the covalent elemental semiconductors Si and Ge is calculated completely ab initio. Besides the harmonic phonon eigen solutions this involves the phonon-photon coupling constants, the so called second-order dipole moments (also called dipole coefficients). These are given by the third-order derivatives of the total energy with respect to an electric ...

The two-phonon infrared absorption spectrum of the covalent elemental semiconductors Si and Ge is calculated completely ab initio. Besides the harmonic phonon eigen solutions this involves the phonon-photon coupling constants, the so called second-order dipole moments (also called dipole coefficients). These are given by the third-order derivatives of the total energy with respect to an electric field (once) and to atomic displacements (twice). In the framework of density functional theory, we have applied the 2n+1 theorem to derive an analytic expression for the second-order dipole moments. Numerical calculations of these coefficients and of the infrared absorption spectrum of Si and Ge are carried out. The shape and overall intensities of the spectra compare well with experimental data, even though some discrepancies remain.



Involved Institutions


Details

Item typeArticle
Journal or Publication TitlePhysical Review B
Publisher:AMER PHYSICAL SOC
Place of Publication:COLLEGE PK
Volume:69
Page Range:045205
Date26 January 2004
InstitutionsPhysics > Institute of Theroretical Physics > Alumni or Retired Professors > Group Dieter Strauch
Identification Number
ValueType
10.1103/PhysRevB.69.045205DOI
KeywordsFUNCTIONAL PERTURBATION-THEORY; DENSITY; SEMICONDUCTORS; SUSCEPTIBILITY; POLARIZATION; LINEWIDTH; PHONONS; WANNIER; SOLIDS; SI;
Dewey Decimal Classification500 Science > 530 Physics
StatusPublished
RefereedYes, this version has been refereed
Created at the University of RegensburgYes
URN of the UB Regensburgurn:nbn:de:bvb:355-epub-19712
Item ID1971

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